# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e321e6fa-931e-4e4c-8810-04c393d90816/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for BiAsO4 / I4_1/a (88) / materials id 561068](https://mdr.nims.go.jp/datasets/e539db77-46b8-435f-bbf8-8414994e0fa1) ## Fulltext elements: [Bi, As, O]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [209.0, 74.92, 16.0]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [2.312334816552774e+03, 3.984158499783200e+02, 1.256684291973538e-01, 8.501094871410718e+02, 2.924388627134739e-02, 3.527318849276220e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.669111835009647e+06, 0.000000000000000e+00, 6.591663735622633e+05, 0.000000000000000e+00, -6.771290477939377e+03, 2.745290847912634e+02, -1.745614390649081e+01, 3.059526199689617e+03, 0.000000000000000e+00, -5.035487544043831e+05, 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